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Radiation tolerance of ceramics—Insights from atomistic simulation of damage accumulation in pyrochlores

Journal Article · · Energy & Environmental Science, 3(10):1551-1559
DOI:https://doi.org/10.1039/C0EE00066C· OSTI ID:1000584
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We have used molecular dynamics simulations to examine the effects of radiation damage accumulation in two pyrochlore-structured ceramics, namely Gd2Ti2O7 and Gd2Zr2O7. It is well known from experiment that the titanate is susceptible to radiation-induced amorphization, while the zirconate does not go amorphous under prolonged irradiation. Our simulations show that cation Frenkel pair accumulation eventually leads to amorphization of Gd2Ti2O7. Anion disorder occurs with cation disorder. The amorphization is accompanied by a density decrease of about 12.7% and a decrease of about 50% in the elastic modulus. In Gd2Zr2O7, amorphization does not occur, because the residual damage is not sufficiently energetic to drive the material amorphous. Subtle differences in damage accumulation and annealing between the two pyrochlores lead to drastically different radiation response as the damage accumulates.
Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1000584
Report Number(s):
PNNL-SA-72579; 34899; KC0201020
Journal Information:
Energy & Environmental Science, 3(10):1551-1559, Journal Name: Energy & Environmental Science, 3(10):1551-1559
Country of Publication:
United States
Language:
English

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Related Subjects

Environmental Molecular Sciences Laboratory
ceramic
computer simulation
molecular dynamics
radiation tolerance